Commit Graph

26 Commits

Author SHA1 Message Date
30be88e6b4 feat: initial dice-wrapper structure and working prototype 2026-03-16 00:11:07 -03:00
6a154429e9 feat: better args parsing 2026-03-15 20:03:01 -03:00
4c8cbc821d feat: initial handler structures for player steps 2026-03-15 11:15:18 -03:00
9f22304dd8 feat: add dice input generation and player routines for NVT/NPT simulations 2026-03-15 10:50:03 -03:00
53eb34a83e feat: improves and initilize player pipeline 2026-03-05 00:33:48 -03:00
06ae9b41f0 feat: better state_handler 2026-03-04 14:02:19 -03:00
c59f0d6516 refactor: replace Logger with RunLogger and streamline logging setup 2026-03-01 11:01:04 -03:00
636c65c07c refactor: modernize System and Molecule classes with dataclasses and cleanup
- Convert System and Molecule classes to use @dataclass and field for defaults
- Remove unused imports and legacy code from system.py
- Move print_charges_and_dipole method from System to Player for better separation of concerns
- Minor formatting and import order improvements for consistency
2026-02-28 15:54:46 -03:00
a5504b0435 refactor: modernize Molecule class with cached properties and vectorized operations
- Replace manual property updates with @cached_property for total_mass, com, and inertia_tensor
- Introduce invalidate_computed_properties decorator to auto-invalidate cached properties on atom changes
- Vectorize distances_between_atoms, sizes_of_molecule, and minimum_distance calculations using numpy
- Unify and clarify center of mass and standard orientation methods (move_center_of_mass_to_origin, rotate_to_standard_orientation)
- Remove redundant or outdated code, improve typing and error handling
- Update dependent files and tests to use new method names and behaviors
2026-02-28 10:01:34 -03:00
d400970e8f refactor: unify and modernize periodic table utilities and typing
- Replace atomsymb and atommass tuples with AtomInfo dataclass and PTable enum for atomic data
- Refactor all usages to access atomic symbol and mass via PTable methods
- Remove nptyping dependency, switch to numpy.typing for type annotations
- Update molecule and atom classes to use new typing and atomic data access
- Bump numpy version to 2.x and remove nptyping from dependencies
2026-02-27 17:56:11 -03:00
cb4b21ab6c chore: better project structure 2026-02-26 18:04:44 -03:00
5d76e49f89 chore: switches from black and isort to ruff 2026-02-26 17:47:26 -03:00
f0e5bbeaee fix: switches typing to typing_extensions for python3.10 compatibility 2026-02-26 08:39:21 -03:00
c51d07cff2 feat: improved implementation and validations of configs 2026-02-26 08:35:59 -03:00
e5c6282c86 chore: fixes tests 2026-02-26 06:23:30 -03:00
c1aa49b22c Updates Versioning Pipeline 2024-07-24 00:19:45 -03:00
c4dae5e8d1 Adds Formatter to Project 2023-06-11 16:05:43 -03:00
6e10d07416 Changes Project to Poetry 2023-06-11 15:36:08 -03:00
753a8cb964 Changes Versioning System for Better Publicly 2023-06-11 01:20:00 -03:00
8bed68c451 Fixes Continue from Last Run and Implements Geoms File 2023-06-10 23:56:57 -03:00
d0be244d3c Implements Saves for Last Successful Run 2023-06-05 19:01:36 -03:00
33612f2d7b Implements Refactoring in Player Class and Initial Working Version 2023-06-02 20:20:38 -03:00
b440a0f05d Implements Additional Logs and class Player Tests 2023-05-03 03:16:49 -03:00
a13088c409 Fixes Test for configure Method in DiceInterface 2023-04-25 14:01:32 +00:00
9202331852 Finishes DiceInterface Refactoring and Continues Tests Implementation 2023-04-24 12:16:00 -03:00
71744641ff Read Potentials and Initial Testing 2023-03-04 16:20:25 -03:00